Prostate cancer is one of the major malignancies that threaten men’s health all over the world. Due to the lack of specific symptoms and signs in the early stage, as well as the limitations of existing detection methods, it is difficult to achieve early diagnosis for prostate cancer. As short single-stranded oligonucleotides (DNA or RNA) with specific 3D structure which can be produced using an in vitro selection process termed systematic evolution of ligands by exponential enrichment (SELEX), aptamers can specifically bind to the corresponding targets. They have become a class of novel targeting ligand for accurate diagnosis and effective treatment of cancer. Owing to distinctive physicochemical features, and some other special properties such as easy modifiability, good biocompatibility, being easily coupled with other ligands, nanomaterials are extensively used in biological medical field research. Enlighteningly, the combination of aptamers with nanomaterials, including metal nanoparticles, nanosilica, quantum dots, and carbon nanomaterials, can enhance the ability of nanomaterials to recognize tumor cells, which is beneficial to overcome the shortcomings such as low sensitivity in early detection and lack of specificity of traditional antineoplastic drugs, thus, clinically helpful to improve the early metaphase diagnosis rate, providing a technical guarantee for the “personalized treatment” strategy for prostate cancer. Herein, we mainly review the basic and applied research of aptamer functionalized nanocomposite in prostate cancer diagnosis and treatment, including biosensing, bioimaging, and cancer therapy, hoping to provide new ideas for prostate cancer diagnosis and treatment.